2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid

C37H42F2N6O8 — CID 154948761

About 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid

2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid (PubChem CID 154948761) has the molecular formula C37H42F2N6O8 and a molecular weight of 736.77 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
• PubChem CID: 154948761
• Molecular Formula: C37H42F2N6O8
• Molecular Weight: 736.77 g/mol
• Exact Mass: 736.30
• IUPAC Name: 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NC(CNC(=O)CN1C(=O)C=CC1=O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C37H42F2N6O8/c1-37(2,3)34(29-15-23(25-16-24(38)9-10-26(25)39)19-43(29)18-22-7-5-4-6-8-22)44(33(50)21-46)14-13-27(40)35(51)42-28(36(52)53)17-41-30(47)20-45-31(48)11-12-32(45)49/h4-12,15-16,19,27-28,34,46H,13-14,17-18,20-21,40H2,1-3H3,(H,41,47)(H,42,51)(H,52,53)/t27-,28?,34?/m0/s1
• InChIKey: MBLPULOXVFQYIY-DMQYXUGCSA-N
• XLogP: 1.72
• TPSA: 204.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.77
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?

The IUPAC name of 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid (CID 154948761) is 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid.

What is the SMILES notation for 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?

The canonical SMILES for 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NC(CNC(=O)CN1C(=O)C=CC1=O)C(=O)O)C(=O)CO.

What is the InChIKey of 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?

The InChIKey is MBLPULOXVFQYIY-DMQYXUGCSA-N. The full InChI is InChI=1S/C37H42F2N6O8/c1-37(2,3)34(29-15-23(25-16-24(38)9-10-26(25)39)19-43(29)18-22-7-5-4-6-8-22)44(33(50)21-46)14-13-27(40)35(51)42-28(36(52)53)17-41-30(47)20-45-31(48)11-12-32(45)49/h4-12,15-16,19,27-28,34,46H,13-14,17-18,20-21,40H2,1-3H3,(H,41,47)(H,42,51)(H,52,53)/t27-,28?,34?/m0/s1.

What are the key properties of 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?

2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 736.77 g/mol, XLogP of 1.72, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 154948761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).